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<html>
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<title>ppacf.x: input description</title>
</head>
<body>
<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
ppacf.x / PWscf / Quantum Espresso (version 6.3 with ppacf patch)</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
<blockquote style="margin-bottom: 2em;">
<h3>TABLE OF CONTENTS</h3>
<blockquote>
<p><a href="#idp140399436887352">INTRODUCTION</a></p>
<p><a href="#idp140399436895992">&PPACF</a></p>
<blockquote>
<a href="#idp140399436896488">prefix</a> | <a href="#idp140399436897928">outdir</a> | <a href="#idp140399436900184">n_lambda</a> | <a href="#idp140399436901976">lplot</a> | <a href="#idp140399436905464">ltks</a> | <a href="#idp140399436907688">lfock</a> | <a href="#idp140399436910648">use_ace</a> | <a href="#idp140399436913496">code_num</a> | <a href="#idp140399436916552">pseudo_dir</a> | <a href="#idp140399436918392">vdw_table_name</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idp140399436887352"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of ppacf.x:</b>
ACF analysis and print files to track signatures of binding
(<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.085115">PRB 97, 085115 (2018)</a>).
For an illustration of how to use this code to set hybrid mixing
value, please refer to JCP 148, 194115 (2018) <a href="http://dx.doi.org/10.1063/1.5012870">doi: 10.1063/1.5012870</a>.
The code reads the output produced by <b>pw.x,</b> extracts and calculates
$E_{c}^{nl}$, $T_{c}^{nl}$, $E_{c,\lambda}^{LDA}$, $E_{c,\lambda}^{nl}$,
$E_{xc,\lambda}$, $T_c^{LDA}$.
If <a href="#lfock">lfock</a> is set to .True., the code also computes the total Fock
exchange value.
With flag <a href="#code_num">code_num</a> = 2, the codes can read output produced by <b>VASP.</b>
With flag <a href="#lplot">lplot</a>, the codes also out puts files containing spatial
variation in most of these quantities.
The input data of this program is read from standard input or from file
and has the following format:
<b>Structure of the input data:</b>
<b>============================</b>
<b>&PPACF</b>
<b>...</b>
<b>/</b>
Intermediate results can be saved to disk (see variable <a href="#lplot">lplot</a> in <b>&PPACF)</b>
and later read by pp.x.
Since the file with intermediate results is formatted, it can be safely
transferred to a different machine. This also allows plotting of a
linear combination (for instance, energy density differences) by saving
two intermediate files and combining them (see variables in <b>&PLOT</b>
from pp.x .)
All output quantities are in ATOMIC (RYDBERG) UNITS unless otherwise
explicitly specified.
</pre></blockquote>
</blockquote>
<a name="idp140399436895992"></a><a name="PPACF"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>PPACF</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idp140399436896488"></a><a name="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
prefix of files saved by program pw.x
prepended to input/output filenames:
prefix.ecnl, prefix.tcnl, etc.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idp140399436897928"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
value of the <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing the output data from pw.x, i.e. the same as in pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idp140399436900184"></a><a name="n_lambda"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">n_lambda</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Number of fragments in coupling-constant scaling curve.
In the default case, only $\lambda=0$ and $\lambda=1$ ends are calculated.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idp140399436901976"></a><a name="lplot"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lplot</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
.False.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .True. print out the spatial distribution of energy density.
prefix.tclda the LDA component of kinetic-correlation energy density.
prefix.tcnl(prefix.tcgc) the non-local (gradient corrected) component of kinetic-correlation energy density.
prefix.exlda the LDA component of exchange energy density.
prefix.eclda the LDA component of correlation energy density.
prefix.exgc the gradient-corrected component of exchange energy density.
prefix.ecnl(prefix.ecgc) the non-local(gradient-corrected) component of correlation energy density.
</pre></blockquote></td></tr>
</table>
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<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>lplot=.True.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b>
Option for plot (lplot=.True.):
</b></p>
<a name="idp140399436905464"></a><a name="ltks"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ltks</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
.True.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .True. also print out
prefix.tks the Kohn-Sham kinetic energy density.
In case of spin-polarized calculations, prefix.tks1 and prefix.tks2
save the spin-up and spin-down components.
</pre></blockquote></td></tr>
</table>
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</td></tr></table></blockquote>
</td></tr></table>
<a name="idp140399436907688"></a><a name="lfock"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lfock</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
.False.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .True. calculate the Fock exchange based on input Kohn-Sham orbitals.
</pre></blockquote></td></tr>
</table>
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<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>lfock=.True.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b>
Option for Fock exchange (lfock=.True.):
</b></p>
<a name="idp140399436910648"></a><a name="use_ace"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">use_ace</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
.True.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .True. use Lin Lin's ACE (J. Chem. Theory Comput. 12(5), 2242-2249 (2016),
<a href="http://dx.doi.org/10.1021/acs.jctc.6b00092">doi: 10.1021/acs.jctc.6b00092</a>).
</pre></blockquote></td></tr>
</table>
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</td></tr></table></blockquote>
</td></tr></table>
<a name="idp140399436913496"></a><a name="code_num"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">code_num</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Select from which code to read output files.
1 = Quantum ESPRESSO
2 = VASP
The codes will read vasprun.xml and CHGCAR from VASP
calculations.
Please note that in VASP-based analysis:
- Core charge is ignored.
- Wavefunction based analysis (Fock exchange energy and
Kohn-Sham kinetic energy) are not available.
- When <a href="#lplot">lplot</a> = .True., the code will also print out
charge density in prefix.chg (prefix.chg1 and prefix.chg2
save the spin-up and spin-down components in case of
spin-polarized calculations), which can be processed by <b>pp.x.</b>
</pre></blockquote></td></tr>
</table>
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<a name="idp140399436916552"></a><a name="pseudo_dir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">pseudo_dir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
value of the $ESPRESSO_PSEUDO environment variable if set;
'$HOME/espresso/pseudo/' otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Directory containing pseudopotential files (and vdw kernel table).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idp140399436918392"></a><a name="vdw_table_name"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vdw_table_name</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
"vdW_kernel_table"
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The vdw kernel table (in Quantum ESPRESSO format).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></tbody></table></td></tr>
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